smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCCC1=C(Cl)C=NN1 | OCCCc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 160.604 | 39.0045 | 0.988 | 2 | 2 | 19 | 48.91 |
NCCC1CN(O)S1(=O)=O | NCCC1CN(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 34.8717 | -1.2616 | 4 | 2 | 20 | 83.63 |
CC1=CC(=CS1)C1CC1O | Cc1cc(C2CC2O)cs1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 154.234 | 42.4208 | 1.90472 | 2 | 1 | 20 | 20.23 |
CC1=C2CNC2=C(CO)S1 | Cc1sc(CO)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.222 | 42.3055 | 1.47432 | 3 | 2 | 19 | 32.26 |
CN(C)C1=C(C)SC(=O)O1 | Cc1sc(=O)oc1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1occs1 | 159.21 | 41.919 | 1.07572 | 4 | 0 | 19 | 33.45 |
CC1(O)CCS(=O)(=O)CC1 | CC1(O)CCS(=O)(=O)CC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
CC1CC1C1=C(C)SN=N1 | Cc1snnc1C1CC1C | false | CC1CCCC1C1CC1C | c1snnc1C1CC1 | 154.238 | 41.168 | 1.96992 | 3 | 0 | 20 | 25.78 |
CC(C)(CS(N)(=O)=O)C#C | C#CC(C)(C)CS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 161.226 | 40.5882 | -0.0657 | 2 | 1 | 21 | 60.16 | |
CC(N=C1NN=CS1)C#N | CC(C#N)N=c1[nH]ncs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 154.198 | 37.1027 | 0.28398 | 4 | 1 | 16 | 64.83 |
NC(=N)CCCS(N)(=O)=O | N=C(N)CCCS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 165.218 | 39.1223 | -1.00893 | 3 | 3 | 21 | 110.03 | |
ON=CC(=C)C1=CSN=N1 | C=C(C=NO)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
OCC1=CC(O)=CC=C1Cl | OCc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 158.584 | 39.0396 | 1.5379 | 2 | 2 | 17 | 40.46 |
C=CCS(=O)(=O)C(=O)C#N | C=CCS(=O)(=O)C(=O)C#N | true | CCCC(C)(C)C(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
C=CC=C1NC(=S)NC1=N | C=CC=C1NC(=S)NC1=N | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 153.21 | 44.8761 | 0.51127 | 2 | 3 | 17 | 47.91 |
CC1CN2CC2S(=O)(=O)N1 | CC1CN2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NCCN2CC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
COC1=C(SN=N1)C=CC | CC=Cc1snnc1OC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
CCC1=CC(NC)=C(N)S1 | CCc1cc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 47.6561 | 1.9344 | 3 | 2 | 22 | 38.05 |
NC1=C(SC(C=C)=C1)C=C | C=Cc1cc(N)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 48.9134 | 2.6163 | 2 | 1 | 19 | 26.02 |
C=C1C2OS(=O)(=O)C1C=C2 | C=C1C2C=CC1S(=O)(=O)O2 | false | CC1C2CCC1C(C)(C)C2 | C=C1C2C=CC1S(=O)(=O)O2 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 43.37 |
CN1C=CC=NOS1(=O)=O | CN1C=CC=NOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NC=CC=NO1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
NCC1CC1CS(O)(=O)=O | NCC1CC1CS(=O)(=O)O | false | CCC1CC1CC(C)(C)C | C1CC1 | 165.214 | 37.067 | -0.531 | 3 | 2 | 21 | 80.39 |
CC1CCNS(=O)(=O)N1O | CC1CCNS(=O)(=O)N1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)NCCCN1 | 166.202 | 34.627 | -0.6958 | 3 | 2 | 20 | 69.64 |
OCC1=NC2=C(OCC2)S1 | OCc1nc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 157.194 | 37.2358 | 0.5703 | 4 | 1 | 17 | 42.35 |
CS(=O)(=O)C1CCCCC1 | CS(=O)(=O)C1CCCCC1 | true | CC(C)(C)C1CCCCC1 | C1CCCCC1 | 162.254 | 41.7168 | 1.3637 | 2 | 0 | 24 | 34.14 |
CC(C)(C=O)S(=O)(=O)CO | CC(C)(C=O)S(=O)(=O)CO | true | CCC(C)(C)C(C)(C)CC | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 | |
CC1=C(N)C2=C(S1)N=CS2 | Cc1sc2ncsc2c1N | false | CC1CC2CCCC2C1C | c1nc2sccc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
N=C1SC(=O)NN1CC#C | C#CCn1[nH]c(=O)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 155.182 | 37.6174 | -0.64943 | 4 | 2 | 15 | 61.64 |
CC1CC(C=C)S(=O)(=O)O1 | C=CC1CC(C)OS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
CC(C)=CC1=CN=C(N)S1 | CC(C)=Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CONC(=O)C1=CC=CS1 | CONC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.194 | 38.7942 | 1.0393 | 3 | 1 | 17 | 38.33 |
CC=CCCONC(N)=S | CC=CCCONC(N)=S | true | CCCCCCCC(C)C | 160.242 | 45.3041 | 0.7174 | 2 | 2 | 22 | 47.28 | |
O=C1SC=C2OC3CC3N12 | O=c1scc2n1C1CC1O2 | false | CC1CCC2CC3CC3C12 | O=c1scc2n1C1CC1O2 | 155.178 | 36.649 | 0.6156 | 4 | 0 | 15 | 31.23 |
CC1C(CC#C)N1C(N)=S | C#CCC1C(C)N1C(N)=S | false | CCCC1C(C)C1C(C)C | C1CN1 | 154.238 | 45.3244 | 0.326 | 1 | 1 | 20 | 29.03 |
[O-][N+](=O)C1=NSC(=N1)C#C | C#Cc1nc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 155.138 | 34.4984 | 0.4276 | 5 | 0 | 11 | 68.92 |
CC=CC1=C(C)SC(=O)O1 | CC=Cc1oc(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1occs1 | 156.206 | 42.3 | 2.04282 | 3 | 0 | 18 | 30.21 |
S=C1NCC=CCC2CN12 | S=C1NCC=CCC2CN12 | true | CC1CCCCCC2CC12 | S=C1NCC=CCC2CN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
O=S1(=O)CNC11CCNC1 | O=S1(=O)CNC12CCNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CNC12CCNC2 | 162.214 | 37.1402 | -1.3485 | 4 | 2 | 20 | 58.2 |
NC(=O)C1=CCCS1(=O)=O | NC(=O)C1=CCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCC1 | 161.182 | 35.6812 | -0.8259 | 3 | 1 | 17 | 77.23 |
CN=C1OC(N)=CC(Cl)=C1 | CN=c1cc(Cl)cc(N)o1 | false | CCC1CC(C)CC(C)C1 | N=c1cccco1 | 158.588 | 39.6174 | 1.0457 | 3 | 1 | 17 | 51.52 |
CC(C)(N)C1=CSNC1=O | CC(C)(N)c1cs[nH]c1=O | false | CC1CCCC1C(C)(C)C | O=c1ccs[nH]1 | 158.226 | 42.1531 | 0.6302 | 3 | 2 | 20 | 58.88 |
CC1CC(NN=C)S1(=O)=O | C=NNC1CC(C)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.214 | 39.4715 | -0.2753 | 4 | 1 | 20 | 58.53 |
NC1=NC=CC=C(Cl)C1=N | N=c1c(Cl)cccnc1N | false | CC1CCCCC(C)C1C | N=c1ccccnc1 | 155.588 | 39.5141 | 0.79667 | 3 | 2 | 16 | 62.76 |
C1COC(O1)C1=CC=NS1 | c1cc(C2OCCO2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2OCCO2)sn1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
CCN(N=CC)S(C)(=O)=O | CC=NN(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 41.3898 | 0.2736 | 3 | 0 | 22 | 49.74 | |
CCN1C=C(O)C(Cl)=C1N | CCn1cc(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.1932 | 1.4492 | 3 | 2 | 19 | 51.18 |
O=C1CNCC2=C1C=NS2 | O=C1CNCc2sncc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2sncc21 | 154.194 | 38.1512 | 0.429 | 4 | 1 | 16 | 41.99 |
CC1(COC1)C1=NSN=N1 | CC1(c2nnsn2)COC1 | false | CC1(C2CCCC2)CCC1 | C1OCC1c1nnsn1 | 157.198 | 35.875 | 0.221 | 5 | 0 | 17 | 47.9 |
CC1CCOCS(=O)(=O)N1 | CC1CCOCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)COCCCN1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 55.4 |
CNCC1=NN=C(S1)C=O | CNCc1nnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.198 | 38.0602 | 0.07 | 5 | 1 | 17 | 54.88 |
CC1=CC(C)=C(S1)C=CO | Cc1cc(C)c(C=CO)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4558 | 2.89364 | 2 | 1 | 20 | 20.23 |
CC1CCNC(=S)NNC1 | CC1CCNC(=S)NNC1 | true | CC1CCCC(C)CCC1 | S=C1NCCCCNN1 | 159.258 | 45.5201 | -0.0051 | 2 | 3 | 23 | 36.09 |
C=C1OS(=O)(=O)OC2CC12 | C=C1OS(=O)(=O)OC2CC12 | true | CC1CC(C)(C)CC2CC12 | C=C1OS(=O)(=O)OC2CC12 | 162.166 | 32.1248 | 0.1802 | 4 | 0 | 16 | 52.6 |
NN1C=NCC2=C1C=CS2 | NN1C=NCc2sccc21 | false | CC1CCCC2CCCC12 | C1=NCc2sccc2N1 | 153.21 | 43.1814 | 0.9701 | 4 | 1 | 17 | 41.62 |
C1CC=C(C1)C1=CN=NS1 | C1=C(c2cnns2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnns2)CCC1 | 152.222 | 41.737 | 2.1054 | 3 | 0 | 18 | 25.78 |
N#CC1=C(N=CS1)C1CO1 | N#Cc1scnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nc(C2CO2)cs1 | 152.178 | 35.522 | 1.08608 | 4 | 0 | 14 | 49.21 |
NN=C1CC=COS1(=O)=O | NN=C1CC=COS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1CC=COS1(=O)=O | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CC1NC11CCCS1(=O)=O | CC1NC12CCCS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)CCCC12CN2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 56.08 |
O=CC1=NC=C(S1)C1CO1 | O=Cc1ncc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CO2)s1 | 155.178 | 36.1945 | 1.0269 | 4 | 0 | 15 | 42.49 |
NS(=O)(=O)CC1=CC=CN1 | NS(=O)(=O)Cc1ccc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 160.198 | 37.6039 | -0.1968 | 2 | 2 | 18 | 75.95 |
CC1CS(=O)(=O)N1C(C)=C | C=C(C)N1C(C)CS1(=O)=O | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CC1=C(N=NS1)C(O)C#C | C#CC(O)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 38.4388 | 0.51312 | 4 | 1 | 16 | 46.01 |
O=C1OC=C(S1)C1CCN1 | O=c1occ(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1occ(C2CCN2)s1 | 157.194 | 38.2157 | 0.7357 | 4 | 1 | 17 | 42.24 |
ClC1=C(NC=C1C#N)C#N | N#Cc1c[nH]c(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 151.556 | 35.2327 | 1.41146 | 2 | 1 | 12 | 63.37 |
CC(C)C1(C)COS1(=O)=O | CC(C)C1(C)COS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
OCCC(=C)C1=CSN=C1 | C=C(CCO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
C=CCNCC1=CN=CS1 | C=CCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 44.0177 | 1.4187 | 3 | 1 | 20 | 24.92 |
CC1C2N1C(=S)NCC2=O | CC1C2C(=O)CNC(=S)N12 | false | CC1CCC(C)C2C(C)C12 | O=C1CNC(=S)N2CC12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CC(C)C1CNC(=S)N1O | CC(C)C1CNC(=S)N1O | true | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 160.242 | 42.8522 | 0.5903 | 2 | 2 | 22 | 35.5 |
CC(C1CC1)C1=CN=NS1 | CC(c1cnns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nnsc1CC1CC1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
NC1=CC2=C(S1)C(=O)OC2 | Nc1cc2c(s1)C(=O)OC2 | false | CC1CC2CCC(C)C2C1 | O=C1OCc2ccsc21 | 155.178 | 37.8509 | 1.0007 | 4 | 1 | 15 | 52.32 |
CC1(C)C2CNS(=O)(=O)N12 | CC1(C)C2CNS(=O)(=O)N21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)NCC2CN21 | 162.214 | 36.6285 | -0.7028 | 2 | 1 | 20 | 49.18 |
O=S1(=O)CC(NC=C1)C#C | C#CC1CS(=O)(=O)C=CN1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 46.17 |
CC1NS(=O)(=O)C1CC=C | C=CCC1C(C)NS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CC1NC1C1=CC=C(C)S1 | Cc1ccc(C2NC2C)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 153.25 | 44.3947 | 2.08932 | 2 | 1 | 21 | 21.94 |
CN(N)C(=S)NC1CCC1 | CN(N)C(=S)NC1CCC1 | true | CC(C)C(C)CC1CCC1 | C1CCC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
CC1CC2=C(SC=C2)C=C1 | CC1C=Cc2sccc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2CC1 | 150.246 | 46.221 | 2.9535 | 1 | 0 | 20 | 0 |
CC1(N)COC2=C1SN=N2 | CC1(N)COc2nnsc21 | false | CC1(C)CCC2CCCC21 | C1Cc2snnc2O1 | 157.198 | 36.9434 | 0.1044 | 5 | 1 | 17 | 61.03 |
O=C1C=CC2(CC2)S1(=O)=O | O=C1C=CC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=C1C=CC2(CC2)S1(=O)=O | 158.178 | 35.0318 | 0.0302 | 3 | 0 | 16 | 51.21 |
C=CC1CC(=C)S(=O)(=O)N1 | C=CC1CC(=C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCNS1(=O)=O | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
NC1C(O)CC2=C1C=CS2 | NC1c2ccsc2CC1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 155.222 | 40.9582 | 0.6649 | 3 | 2 | 19 | 46.25 |
COCC1=CS(=O)(=O)C=N1 | COCC1=CS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CN=C1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
CC1CC2=C(N)C(=O)SN12 | CC1Cc2c(N)c(=O)sn21 | false | CC1CC2C(C)CC2C1C | O=c1cc2n(s1)CC2 | 156.21 | 41.4064 | 0.6091 | 4 | 1 | 18 | 48.02 |
C1CON=C2SC=CN2C1 | C1=CN2CCCON=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2CCCON=C2S1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
O=CC1=CN2N=CSC2=C1 | O=Cc1cc2scnn2c1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2c1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
C#CC1=CC(=CS1)N1CC1 | C#Cc1cc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)cs1 | 149.218 | 44.467 | 1.5494 | 2 | 0 | 17 | 3.01 |
CC1=CC(Cl)=CC(=N)N=C1 | Cc1cnc(=N)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccn1 | 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
CCC(NC(N)=S)C(C)C | CCC(NC(N)=S)C(C)C | true | CCC(CC(C)C)C(C)C | 160.286 | 48.8381 | 1.2542 | 1 | 2 | 26 | 38.05 | |
N=CNC1COCS1(=O)=O | N=CNC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 164.186 | 35.4462 | -1.08833 | 4 | 2 | 18 | 79.25 |
C=CCNN1N=CSC1=O | C=CCNn1ncsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ncs1 | 157.198 | 40.7987 | 0.0343 | 5 | 1 | 17 | 46.92 |
O=CC1CC=NNC(=S)N1 | O=CC1CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCC=NN1 | 157.198 | 41.8304 | -0.5925 | 3 | 2 | 17 | 53.49 |
NC1=CSC=C1C(O)C=O | Nc1cscc1C(O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 39.7552 | 0.5626 | 4 | 2 | 17 | 63.32 |
CN1CC1C1=NNC(=O)S1 | CN1CC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]nc(C2CN2)s1 | 157.198 | 38.1057 | -0.1821 | 4 | 1 | 17 | 48.76 |
C1CC1C#CC1=NN=NS1 | C(#CC1CC1)c1nnns1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CC1)c1nnns1 | 151.194 | 37.306 | 0.6946 | 4 | 0 | 15 | 38.67 |
CCS(=O)(=O)CN(C)N=C | C=NN(C)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 164.23 | 41.6398 | -0.074 | 4 | 0 | 22 | 49.74 | |
NS(=O)(=O)C1(CCN1)C=O | NS(=O)(=O)C1(C=O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
CC1=C(C2CN2)C(=O)SN1 | Cc1[nH]sc(=O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | O=c1s[nH]cc1C1CN1 | 156.21 | 40.4204 | 0.38912 | 3 | 2 | 18 | 54.8 |
OC12CCC(C1)CS2(=O)=O | O=S1(=O)CC2CCC1(O)C2 | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2CCC1C2 | 162.21 | 36.0776 | -0.0965 | 3 | 1 | 20 | 54.37 |
O=C1NCC1C1=CSC=N1 | O=C1NCC1c1cscn1 | false | CC1CCC1C1CCCC1 | O=C1NCC1c1cscn1 | 154.194 | 37.8647 | 0.3565 | 3 | 1 | 16 | 41.99 |
NCC1ONC(=S)N2CC12 | NCC1ONC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NOCC2CN12 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 50.29 |
CC=CC(=NN)S(N)(=O)=O | CC=CC(=NN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.202 | 39.5436 | -0.8768 | 4 | 2 | 19 | 98.54 |
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